1,1,1-trifluoro-5-(3-fluorophenyl)-2-phenylhex-3-yne-2,5-diol

• ChemBase ID: 99369
• Molecular Formular: C18H14F4O2
• Molecular Mass: 338.2961728
• Monoisotopic Mass: 338.09299257
• SMILES: OC(c1ccccc1)(C(F)(F)F)C#CC(c1cc(ccc1)F)(C)O
• Canonical SMILES: Fc1cccc(c1)C(C#CC(C(F)(F)F)(c1ccccc1)O)(O)C
• InChI: InChI=1S/C18H14F4O2/c1-16(23,14-8-5-9-15(19)12-14)10-11-17(24,18(20,21)22)13-6-3-2-4-7-13/h2-9,12,23-24H,1H3
• InChIKey: HHUJOCNZCDDYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-5-(3-fluorophenyl)-2-phenylhex-3-yne-2,5-diol
• IUPAC Traditional name: 1,1,1-trifluoro-5-(3-fluorophenyl)-2-phenylhex-3-yne-2,5-diol
• Synonyms: 2-(3-Fluorophenyl)-5-phenyl-6,6,6-trifluorohex-3-yne-2,5-diol

Database IDs

• MDL Number: MFCD01320778
• PubChem SID: 162085637
• PubChem CID: 2737482

CALCULATED PROPERTIES

• Acid pKa: 9.011791
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1356554
• LogD (pH = 7.4): 4.1253104
• Log P: 4.135789
• Molar Refractivity: 81.8769 cm^3
• Polarizability: 30.066628 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant